NAMD
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#include <GridForceGrid.h>
Public Member Functions | |
GridforceLiteGrid (int gridnum) | |
virtual | ~GridforceLiteGrid () |
void | initialize (char *potfilename, SimParameters *simParams, MGridforceParams *mgridParams) |
void | reinitialize (SimParameters *simParams, MGridforceParams *mgridParams) |
Position | get_center (void) const |
Position | get_origin (void) const |
Tensor | get_e (void) const |
Tensor | get_inv (void) const |
Vector | get_scale (void) const |
Bool | get_checksize (void) const |
int | get_k0 (void) const |
int | get_k1 (void) const |
int | get_k2 (void) const |
int | get_total_grids (void) const |
void | set_scale (Vector s) |
float | get_grid (int i0, int i1, int i2, int i3) const |
double | get_grid_d (int i0, int i1, int i2, int i3) const |
void | set_grid (int i0, int i1, int i2, int i3, float V) |
long int | get_all_gridvals (float **all_gridvals) const |
void | set_all_gridvals (float *all_gridvals, long int sz) |
int | compute_VdV (Position pos, float &V, Vector &dV) const |
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virtual | ~GridforceGrid () |
Position | wrap_position (const Position &pos, const Lattice &lattice) |
bool | fits_lattice (const Lattice &lattice) |
int | compute_VdV (Position pos, float &V, Vector &dV) const |
GridforceGridType | get_grid_type (void) |
Protected Member Functions | |
void | compute_derivative_grids (void) |
void | compute_wts (float *wts, const Vector &dg) const |
int | get_inds (Position pos, int *inds, Vector &dg) const |
float | linear_interpolate (int i0, int i1, int i2, int i3, const float *wts) const |
void | pack (MOStream *msg) const |
void | unpack (MIStream *msg) |
long int | grid_index (int i0, int i1, int i2, int i3) const |
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Position | get_corner (int idx) |
GridforceGrid () | |
Protected Attributes | |
float * | grid |
int | k [4] |
long int | size |
long int | dk [4] |
Position | origin |
Position | center |
Tensor | e |
Tensor | inv |
Vector | scale |
Bool | checksize |
char | filename [NAMD_FILENAME_BUFFER_SIZE] |
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GridforceGridType | type |
int | mygridnum |
Additional Inherited Members | |
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enum | GridforceGridType { GridforceGridTypeUndefined = 0, GridforceGridTypeFull, GridforceGridTypeLite } |
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static GridforceGrid * | new_grid (int gridnum, char *potfilename, SimParameters *simParams, MGridforceParams *mgridParams) |
static void | pack_grid (GridforceGrid *grid, MOStream *msg) |
static GridforceGrid * | unpack_grid (int gridnum, MIStream *msg) |
Definition at line 286 of file GridForceGrid.h.
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explicit |
Definition at line 1305 of file GridForceGrid.C.
References grid, GridforceGrid::GridforceGridTypeLite, GridforceGrid::mygridnum, and GridforceGrid::type.
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virtual |
Definition at line 1313 of file GridForceGrid.C.
References grid.
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protected |
Definition at line 1369 of file GridForceGrid.C.
References DebugM, endi(), get_grid(), get_grid_d(), k, and set_grid().
Referenced by initialize().
Definition at line 66 of file GridForceGrid.inl.
References for(), get_inds(), inv, linear_interpolate(), Vector::x, Vector::y, and Vector::z.
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inlineprotected |
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virtual |
Implements GridforceGrid.
Definition at line 1449 of file GridForceGrid.C.
References DebugM, endi(), grid, and size.
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inlinevirtual |
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inlinevirtual |
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inlinevirtual |
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inline |
Definition at line 306 of file GridForceGrid.h.
References grid, and grid_index().
Referenced by compute_derivative_grids(), initialize(), and linear_interpolate().
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inline |
Definition at line 309 of file GridForceGrid.h.
References grid, and grid_index().
Referenced by compute_derivative_grids().
Definition at line 378 of file GridForceGrid.inl.
References inv, k, and origin.
Referenced by compute_VdV().
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inlinevirtual |
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inlinevirtual |
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inlinevirtual |
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inlinevirtual |
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inlinevirtual |
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inlinevirtual |
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inlinevirtual |
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inlineprotected |
Definition at line 330 of file GridForceGrid.h.
References dk.
Referenced by get_grid(), get_grid_d(), and set_grid().
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virtual |
Implements GridforceGrid.
Definition at line 1319 of file GridForceGrid.C.
References center, compute_derivative_grids(), DebugM, dk, e, endi(), filename, GridforceFullMainGrid::get_center(), GridforceFullMainGrid::get_e(), GridforceFullBaseGrid::get_grid(), get_grid(), GridforceFullMainGrid::get_inv(), GridforceFullMainGrid::get_k0(), GridforceFullMainGrid::get_k1(), GridforceFullMainGrid::get_k2(), GridforceFullMainGrid::get_origin(), GridforceFullMainGrid::get_scale(), GridforceFullMainGrid::get_total_grids(), grid, GridforceFullMainGrid::initialize(), inv, k, GridforceGrid::mygridnum, NAMD_die(), origin, scale, set_grid(), simParams, and size.
Referenced by reinitialize().
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inlineprotected |
Definition at line 414 of file GridForceGrid.inl.
References DebugM, endi(), and get_grid().
Referenced by compute_VdV().
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protectedvirtual |
Implements GridforceGrid.
Definition at line 1405 of file GridForceGrid.C.
References center, checksize, dk, e, filename, grid, inv, k, origin, MOStream::put(), scale, and size.
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virtual |
Implements GridforceGrid.
Definition at line 1399 of file GridForceGrid.C.
References filename, initialize(), and simParams.
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virtual |
Implements GridforceGrid.
Definition at line 1476 of file GridForceGrid.C.
References DebugM, endi(), grid, and size.
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inline |
Definition at line 312 of file GridForceGrid.h.
References grid, and grid_index().
Referenced by compute_derivative_grids(), and initialize().
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inlinevirtual |
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protectedvirtual |
Implements GridforceGrid.
Definition at line 1424 of file GridForceGrid.C.
References center, checksize, dk, e, filename, MIStream::get(), grid, inv, k, origin, scale, and size.
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protected |
Definition at line 343 of file GridForceGrid.h.
Referenced by get_center(), initialize(), pack(), and unpack().
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Definition at line 348 of file GridForceGrid.h.
Referenced by get_checksize(), pack(), and unpack().
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Definition at line 340 of file GridForceGrid.h.
Referenced by grid_index(), initialize(), pack(), and unpack().
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Definition at line 344 of file GridForceGrid.h.
Referenced by get_e(), initialize(), pack(), and unpack().
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protected |
Definition at line 350 of file GridForceGrid.h.
Referenced by initialize(), pack(), reinitialize(), and unpack().
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Definition at line 336 of file GridForceGrid.h.
Referenced by get_all_gridvals(), get_grid(), get_grid_d(), GridforceLiteGrid(), initialize(), pack(), set_all_gridvals(), set_grid(), unpack(), and ~GridforceLiteGrid().
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Definition at line 345 of file GridForceGrid.h.
Referenced by compute_VdV(), get_inds(), get_inv(), initialize(), pack(), and unpack().
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Definition at line 338 of file GridForceGrid.h.
Referenced by compute_derivative_grids(), get_inds(), get_k0(), get_k1(), get_k2(), initialize(), pack(), and unpack().
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Definition at line 342 of file GridForceGrid.h.
Referenced by get_inds(), get_origin(), initialize(), pack(), and unpack().
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Definition at line 347 of file GridForceGrid.h.
Referenced by get_scale(), initialize(), pack(), set_scale(), and unpack().
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Definition at line 339 of file GridForceGrid.h.
Referenced by get_all_gridvals(), initialize(), pack(), set_all_gridvals(), and unpack().